sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

C27H30F3N3NaO4S+ — CID 86576170

IUPACsodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESCCCCCCCCOc1ccc(N(C(=O)CCC(=O)O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.[Na+]
InChIInChI=1S/C27H30F3N3O4S.Na/c1-2-3-4-5-6-7-15-37-23-11-10-20(16-21(23)27(28,29)30)33(24(34)12-13-25(35)36)26-32-22(18-38-26)19-9-8-14-31-17-19;/h8-11,14,16-18H,2-7,12-13,15H2,1H3,(H,35,36);/q;+1
InChIKeyPJTXAVLKGKLBCK-UHFFFAOYSA-N
MW572.61 g/mol
LogP4.50
Rot. Bonds14

About sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 86576170) has the molecular formula C27H30F3N3NaO4S+ and a molecular weight of 572.61 g/mol. Its IUPAC name is sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Namesodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
PubChem CID86576170
Molecular FormulaC27H30F3N3NaO4S+
Molecular Weight572.61 g/mol
Exact Mass572.18
IUPAC Namesodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESCCCCCCCCOc1ccc(N(C(=O)CCC(=O)O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.[Na+]
InChIInChI=1S/C27H30F3N3O4S.Na/c1-2-3-4-5-6-7-15-37-23-11-10-20(16-21(23)27(28,29)30)33(24(34)12-13-25(35)36)26-32-22(18-38-26)19-9-8-14-31-17-19;/h8-11,14,16-18H,2-7,12-13,15H2,1H3,(H,35,36);/q;+1
InChIKeyPJTXAVLKGKLBCK-UHFFFAOYSA-N
XLogP4.50
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 86576170) is sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is CCCCCCCCOc1ccc(N(C(=O)CCC(=O)O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.[Na+].
What is the InChIKey of sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The InChIKey is PJTXAVLKGKLBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4S.Na/c1-2-3-4-5-6-7-15-37-23-11-10-20(16-21(23)27(28,29)30)33(24(34)12-13-25(35)36)26-32-22(18-38-26)19-9-8-14-31-17-19;/h8-11,14,16-18H,2-7,12-13,15H2,1H3,(H,35,36);/q;+1.
What are the key properties of sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 572.61 g/mol, XLogP of 4.50, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-octoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 86576170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).